3-chloro-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 60551
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(NCc1ccc(cc1)OC)CCCl
• Canonical SMILES: ClCCC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C11H14ClNO2/c1-15-10-4-2-9(3-5-10)8-13-11(14)6-7-12/h2-5H,6-8H2,1H3,(H,13,14)
• InChIKey: JNEMVYZJGLKXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[(4-methoxyphenyl)methyl]propanamide
• Synonyms: 3-Chloro-N-(4-methoxybenzyl)propanamide

Database IDs

• CAS Number: 2364-76-3
• MDL Number: MFCD00455271
• PubChem SID: 162026292
• PubChem CID: 578436

CALCULATED PROPERTIES

• Acid pKa: 13.883105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5345461
• LogD (pH = 7.4): 1.534546
• Log P: 1.5345461
• Molar Refractivity: 59.891 cm^3
• Polarizability: 23.254126 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false